Professor Matthew Rosseinsky (alongside a group of researchers from the University of Liverpool) is the co-author of a new paper, published on June 7th in the leading journal, Nature. As well as their use of the national HPC service, ARCHER, important to the Rosseinsky group’s research was their use of the regional N8 HPC.

The work of Dr Rosseinsky’s group at the University of Liverpool has led to a development of a computational tool that combines human-like chemical understanding and knowledge with ab initio methods. Using the tool, they predict and synthesise complex metallic oxides with entirely new crystal structures.

Dr Matthew Dyer from the University of Liverpool who made use of N8 HPC as part of their research was hugely complimentary of the service, stating:

The computing resources available to our group through the N8 HPC consortium made an important contribution to the calculation of energy versus composition plots which guided experimental synthesis to regions of compositional space likely to contain new materials. This accelerated the discovery of two new phases in the Y-Sr-Ca-Ga-O phase diagram, both with new crystal structures which do not belong to previously reported crystal structure types.

Their research was funded by the EPSRC and undertaken at the University of Liverpool. The Rosseinsky group’s research targets the synthesis of new materials, in order both to discover new physical and chemical properties for improvement in our fundamental understanding in sectors such as separation and catalysis, storage and generation and communications and separation. You can read the paper here, on Nature’s website.